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37 /* This file is completely threadsafe - keep it that way! */
44 #include "gromacs/utility/smalloc.h"
45 #include "gromacs/legacyheaders/typedefs.h"
46 #include "gromacs/utility/fatalerror.h"
47 #include "gromacs/legacyheaders/ebin.h"
48 #include "gromacs/math/utilities.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/math/units.h"
61 int get_ebin_space(t_ebin *eb, int nener, const char *enm[], const char *unit)
69 srenew(eb->e, eb->nener);
70 srenew(eb->e_sim, eb->nener);
71 srenew(eb->enm, eb->nener);
72 for (i = index; (i < eb->nener); i++)
79 eb->e_sim[i].esum = 0;
80 eb->enm[i].name = gmx_strdup(enm[i-index]);
83 eb->enm[i].unit = gmx_strdup(unit);
87 /* Determine the unit from the longname.
88 * These units should have been defined in ifunc.c
89 * But even better would be if all interactions functions
90 * return energies and all non-interaction function
91 * entries would be removed from the ifunc array.
94 for (f = 0; f < F_NRE; f++)
96 if (strcmp(eb->enm[i].name,
97 interaction_function[f].longname) == 0)
99 /* Only the terms in this list are not energies */
102 case F_DISRESVIOL: u = unit_length; break;
103 case F_ORIRESDEV: u = "obs"; break;
104 case F_TEMP: u = unit_temp_K; break;
106 case F_PRES: u = unit_pres_bar; break;
110 eb->enm[i].unit = gmx_strdup(u);
117 void add_ebin(t_ebin *eb, int index, int nener, real ener[], gmx_bool bSum)
120 double e, sum, sigma, invmm, diff;
123 if ((index+nener > eb->nener) || (index < 0))
125 gmx_fatal(FARGS, "%s-%d: Energies out of range: index=%d nener=%d maxener=%d",
126 __FILE__, __LINE__, index, nener, eb->nener);
129 eg = &(eb->e[index]);
131 for (i = 0; (i < nener); i++)
138 egs = &(eb->e_sim[index]);
144 for (i = 0; (i < nener); i++)
147 eg[i].esum = ener[i];
148 egs[i].esum += ener[i];
153 invmm = (1.0/(double)m)/((double)m+1.0);
155 for (i = 0; (i < nener); i++)
157 /* Value for this component */
160 /* first update sigma, then sum */
161 diff = eg[i].esum - m*e;
162 eg[i].eav += diff*diff*invmm;
170 void ebin_increase_count(t_ebin *eb, gmx_bool bSum)
182 void reset_ebin_sums(t_ebin *eb)
186 /* The actual sums are cleared when the next frame is stored */
189 void pr_ebin(FILE *fp, t_ebin *eb, int index, int nener, int nperline,
190 int prmode, gmx_bool bPrHead)
201 gmx_fatal(FARGS, "Invalid index in pr_ebin: %d", index);
209 nener = index + nener;
211 for (i = index; (i < nener) && rc >= 0; )
216 for (j = 0; (j < nperline) && (i < nener) && rc >= 0; j++, i++)
218 if (strncmp(eb->enm[i].name, "Pres", 4) == 0)
220 /* Print the pressure unit to avoid confusion */
221 sprintf(buf, "%s (%s)", eb->enm[i].name, unit_pres_bar);
222 rc = fprintf(fp, "%15s", buf);
226 rc = fprintf(fp, "%15s", eb->enm[i].name);
232 rc = fprintf(fp, "\n");
237 for (j = 0; (j < nperline) && (i < nener) && rc >= 0; j++, i++)
241 case eprNORMAL: ee = eb->e[i].e; break;
242 case eprAVER: ee = eb->e_sim[i].esum/eb->nsum_sim; break;
243 default: gmx_fatal(FARGS, "Invalid print mode %d in pr_ebin",
247 rc = fprintf(fp, " %12.5e", ee);
251 rc = fprintf(fp, "\n");
256 gmx_fatal(FARGS, "Cannot write to logfile; maybe you are out of disk space?");
261 int main(int argc, char *argv[])
270 char *ce[NE], *ct[NT], *cs[NS];
271 real e[NE], t[NT], s[NS];
275 for (i = 0; (i < NE); i++)
278 sprintf(buf, "e%d", i);
279 ce[i] = gmx_strdup(buf);
281 ie = get_ebin_space(eb, NE, ce);
282 add_ebin(eb, ie, NE, e, 0);
283 for (i = 0; (i < NS); i++)
286 sprintf(buf, "s%d", i);
287 cs[i] = gmx_strdup(buf);
289 is = get_ebin_space(eb, NS, cs);
290 add_ebin(eb, is, NS, s, 0);
291 for (i = 0; (i < NT); i++)
294 sprintf(buf, "t%d", i);
295 ct[i] = gmx_strdup(buf);
297 it = get_ebin_space(eb, NT, ct);
298 add_ebin(eb, it, NT, t, 0);
301 pr_ebin(stdout, eb, 0, -1, 5, eprNORMAL, 1);
303 printf("Average:\n");
304 pr_ebin(stdout, eb, ie, NE, 5, eprAVER, 1);
305 pr_ebin(stdout, eb, is, NS, 3, eprAVER, 1);
306 pr_ebin(stdout, eb, it, NT, 4, eprAVER, 1);